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Title: Materials Data on YbSm4S5 by Materials Project

Abstract

YbSm4S5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Yb–S bond lengths are 2.81 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent YbS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.80 Å) and three longer (2.89 Å) Sm–S bond lengths. In the second Sm2+ site, Sm2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.80 Å) and three longer (2.86 Å) Sm–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb2+ and three equivalent Sm2+ atoms tomore » form a mixture of edge and corner-sharing SYb3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S2- site, S2- is bonded to six equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third S2- site, S2- is bonded to six Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.« less

Authors:
Publication Date:
Other Number(s):
mp-1215576
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; YbSm4S5; S-Sm-Yb
OSTI Identifier:
1749068
DOI:
https://doi.org/10.17188/1749068

Citation Formats

The Materials Project. Materials Data on YbSm4S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749068.
The Materials Project. Materials Data on YbSm4S5 by Materials Project. United States. doi:https://doi.org/10.17188/1749068
The Materials Project. 2020. "Materials Data on YbSm4S5 by Materials Project". United States. doi:https://doi.org/10.17188/1749068. https://www.osti.gov/servlets/purl/1749068. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1749068,
title = {Materials Data on YbSm4S5 by Materials Project},
author = {The Materials Project},
abstractNote = {YbSm4S5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Yb–S bond lengths are 2.81 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent YbS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.80 Å) and three longer (2.89 Å) Sm–S bond lengths. In the second Sm2+ site, Sm2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.80 Å) and three longer (2.86 Å) Sm–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb2+ and three equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SYb3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S2- site, S2- is bonded to six equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third S2- site, S2- is bonded to six Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.},
doi = {10.17188/1749068},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}